Related papers: Towards quantum-chemical method development for ar…
Quantum computer simulation software is an integral tool for the research efforts in the quantum computing community. An important aspect is the efficiency of respective frameworks, especially for training variational quantum algorithms.…
The simulation of chemistry is among the most promising applications of quantum computing. However, most prior work exploring algorithms for block-encoding, time-evolving, and sampling in the eigenbasis of electronic structure Hamiltonians…
Quantum computing has the potential to offer substantial computational advantages over conventional computing. Recent advances in quantum computing hardware and algorithms have enabled a class of classically parallel quantum workloads,…
We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsystem, which lacks orbitals, we assign an ad hoc electron…
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfaces, as well as highly symmetric…
We present the first open access version of the QMeCha (Quantum MeCha) code, a quantum Monte Carlo (QMC) package developed to study many-body interactions between different types of quantum particles, with a modular and easy-to-expand…
Quantum chemistry has been viewed as one of the potential early applications of quantum computing. Two techniques have been proposed for electronic structure calculations: (i) the variational quantum eigensolver and (ii) the…
While significant progress has been made on the hardware side of quantum computing, support for high-level quantum programming abstractions remains underdeveloped compared to classical programming languages. In this article, we introduce…
Creating a quantum-coherent architecture at the atomic scale has long been an ambition in quantum science and nanotechnology. This ultimate length scale requires the use of fundamental quantum properties of atoms, such as the spin of…
In this work we introduce a general scheme for measurement based quantum computation in continuous variables. Our approach does not necessarily rely on the use of ancillary cluster states to achieve its aim, but rather on the detection of a…
The availability of open-source molecular simulation software packages allows scientists and engineers to focus on running and analyzing simulations without having to write, parallelize, and validate their own simulation software. While…
Pyqcm is a Python/C++ library that implements a few quantum cluster methods with an exact diagonalization impurity solver. Quantum cluster methods are used in the study of strongly correlated electrons to provide an approximate solution to…
Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical quantum advantage for such problems is challenging. Here,…
Classical simulation of real-space quantum dynamics is challenging due to the exponential scaling of computational cost with system dimensions. Quantum computer offers the potential to simulate quantum dynamics with polynomial complexity;…
Measurement in quantum simulations provides a means for extracting meaningful information from a complex quantum state, and for quantum computing reducing the complexity of measurement will be vital for near-term applications. For most…
The current work presents a novel COllaborative Open-source Lattice Boltzmann Method framework, so-called CooLBM. The computational framework is developed for the simulation of single and multi-component multi-phase problems, along with a…
Automatic differentiation represents a paradigm shift in scientific programming, where evaluating both functions and their derivatives is required for most applications. By removing the need to explicitly derive expressions for gradients,…
We develop a framework which aims to simplify the analysis of quantum states and quantum operations by harnessing the potential of function programming paradigm. We show that the introduced framework allows a seamless manipulation of…
Variational quantum algorithms on bosonic quantum processors are an emerging paradigm for quantum chemistry calculations, exploiting the natural alignment between molecular structure and harmonic oscillator-based hardware. We introduce the…
The computation of electronic structure properties at the quantum level is a crucial aspect of modern physics research. However, conventional methods can be computationally demanding for larger, more complex systems. To address this issue,…